N,5-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 596283
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(C(=O)N(Cc2oc(nn2)c2ccccc2)C)oc2c(c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C20H17N3O3/c1-13-8-9-16-15(10-13)11-17(25-16)20(24)23(2)12-18-21-22-19(26-18)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
• InChIKey: ZHLOVZAWRTVKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• 别名: N,5-dimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6676338
• LogD (pH = 7.4): 2.6676338
• Log P: 2.6676338
• 摩尔折射率: 108.6564 cm^3
• 极化性: 37.97199 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.66
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4